(3R)-4-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]-3-ethyl-1,4-diazepan-2-one

C16H22F2N4O2 — CID 136586975

IUPAC(3R)-4-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]-3-ethyl-1,4-diazepan-2-one
SMILESCC[C@@H]1C(=O)NCCCN1C(=O)Cn1nc(C(F)F)cc1C1CC1
InChIInChI=1S/C16H22F2N4O2/c1-2-12-16(24)19-6-3-7-21(12)14(23)9-22-13(10-4-5-10)8-11(20-22)15(17)18/h8,10,12,15H,2-7,9H2,1H3,(H,19,24)/t12-/m1/s1
InChIKeyKUEPMXWDAYJEDC-GFCCVEGCSA-N
MW340.37 g/mol
LogP1.83
Rot. Bonds5

About (3R)-4-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]-3-ethyl-1,4-diazepan-2-one

(3R)-4-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]-3-ethyl-1,4-diazepan-2-one (PubChem CID 136586975) has the molecular formula C16H22F2N4O2 and a molecular weight of 340.37 g/mol. Its IUPAC name is (3R)-4-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]-3-ethyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-4-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]-3-ethyl-1,4-diazepan-2-one
PubChem CID136586975
Molecular FormulaC16H22F2N4O2
Molecular Weight340.37 g/mol
Exact Mass340.17
IUPAC Name(3R)-4-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]-3-ethyl-1,4-diazepan-2-one
SMILESCC[C@@H]1C(=O)NCCCN1C(=O)Cn1nc(C(F)F)cc1C1CC1
InChIInChI=1S/C16H22F2N4O2/c1-2-12-16(24)19-6-3-7-21(12)14(23)9-22-13(10-4-5-10)8-11(20-22)15(17)18/h8,10,12,15H,2-7,9H2,1H3,(H,19,24)/t12-/m1/s1
InChIKeyKUEPMXWDAYJEDC-GFCCVEGCSA-N
XLogP1.83
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-4-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]-3-ethyl-1,4-diazepan-2-one with MolForge

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Related Compounds

2-(5-Cyclopropyl-3-(difluoromethyl)-1H-pyrazol-1-yl)-1-(1-pyrrolidinyl)ethanone
CID 892173
N-cycloheptyl-2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetamide
CID 1224578
2-[5-cyclopropyl-3-(difluoromethyl)-1H-pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 891733
N-[2-(1-cyclohexen-1-yl)ethyl]-2-[5-cyclopropyl-3-(difluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 893028
5-[2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1-methylpyrazole-3-carboxamide
CID 118433286
5-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}-1,5-diazacycloundecan-2-one
CID 110201380
N-(2-cyclohex-1-en-1-ylethyl)-3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanamide
CID 5004965
5-(2-aminocyclopropyl)-N-(4,4-difluorocyclohexyl)-1-methylpyrazole-3-carboxamide
CID 118433073
US10280165, Example 17
CID 134489486
US10280165, Example 20
CID 134489491
2-(3,5-dimethylpyrazol-1-yl)-N-(2-oxoazepan-3-yl)acetamide
CID 45818825
N-(dicyclopropylmethyl)-2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]acetamide
CID 53618213

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]-3-ethyl-1,4-diazepan-2-one?
The IUPAC name of (3R)-4-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]-3-ethyl-1,4-diazepan-2-one (CID 136586975) is (3R)-4-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]-3-ethyl-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-4-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]-3-ethyl-1,4-diazepan-2-one?
The canonical SMILES for (3R)-4-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]-3-ethyl-1,4-diazepan-2-one is CC[C@@H]1C(=O)NCCCN1C(=O)Cn1nc(C(F)F)cc1C1CC1.
What is the InChIKey of (3R)-4-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]-3-ethyl-1,4-diazepan-2-one?
The InChIKey is KUEPMXWDAYJEDC-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22F2N4O2/c1-2-12-16(24)19-6-3-7-21(12)14(23)9-22-13(10-4-5-10)8-11(20-22)15(17)18/h8,10,12,15H,2-7,9H2,1H3,(H,19,24)/t12-/m1/s1.
What are the key properties of (3R)-4-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]-3-ethyl-1,4-diazepan-2-one?
(3R)-4-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]-3-ethyl-1,4-diazepan-2-one has a molecular weight of 340.37 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]-3-ethyl-1,4-diazepan-2-one is sourced from PubChem (CID 136586975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).